N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine

C13H20ClN3 — CID 18778415

IUPACN-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine
SMILESClc1ccccc1CNCCN1CCNCC1
InChIInChI=1S/C13H20ClN3/c14-13-4-2-1-3-12(13)11-16-7-10-17-8-5-15-6-9-17/h1-4,15-16H,5-11H2
InChIKeyLYSOHVQCRNHLIV-UHFFFAOYSA-N
MW253.78 g/mol
LogP1.33
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine

N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine (PubChem CID 18778415) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine
PubChem CID18778415
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine
SMILESClc1ccccc1CNCCN1CCNCC1
InChIInChI=1S/C13H20ClN3/c14-13-4-2-1-3-12(13)11-16-7-10-17-8-5-15-6-9-17/h1-4,15-16H,5-11H2
InChIKeyLYSOHVQCRNHLIV-UHFFFAOYSA-N
XLogP1.33
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-piperazin-1-ylethanamine
CID 14900561
N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine
CID 115230560
N-benzyl-2-(1,4-diazepan-1-yl)ethanamine
CID 62833127
N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
CID 45263554
2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60751882
N-[(2-chlorophenyl)methyl]piperazine-1-sulfonamide
CID 28775763
2,6-dichloro-N-(2-piperazin-1-ylethyl)benzamide
CID 43422024
N,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine
CID 16340
N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60697863
2-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 43600344
2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60697098
N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine
CID 114137158

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine (CID 18778415) is N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine is Clc1ccccc1CNCCN1CCNCC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine?
The InChIKey is LYSOHVQCRNHLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c14-13-4-2-1-3-12(13)11-16-7-10-17-8-5-15-6-9-17/h1-4,15-16H,5-11H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine?
N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine has a molecular weight of 253.78 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine is sourced from PubChem (CID 18778415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).